Chemical applications of bond pair density analysis of molecular wavefunctions
β Scribed by R. Constanciel
- Publisher
- Elsevier Science
- Year
- 1972
- Tongue
- English
- Weight
- 370 KB
- Volume
- 16
- Category
- Article
- ISSN
- 0009-2614
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π SIMILAR VOLUMES
Linear and nonlinear pair population analysis is presented as a new means of the visualization of the bonding in molecules with complicated bonding patterns. The theory was applied to selected molecules which cannot be described by the simple model of two-center two-electron (2c-2e) bonds and specia
Except for the case of van der Waals interactions, homopolar bonds are covalent and therefore a concentration of the electron density is expected at the bond midpoint. Many experimental and theoretical studies have reported standard deformation density maps and molecular density minus spherical atom
Bonding in the hypervalent molecules SF , BrF , PF , and SF was studied using multicenter bond order indices and examination of the eigenvalues and the eigenvectors of the Fermi holes of the constituent atoms. Diagonalization of the Fermi holes provided quantitative validation of Musher's categoriza